USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 448 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 46 THR OG1 : rot 160:sc= 0.273 USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= 0.00272 USER MOD Set 2.1: A 37 ASN : amide:sc= -5.23! C(o=-9.8!,f=-2.6!) USER MOD Set 2.2: A 57 ASN : amide:sc= -4.58! K(o=-9.8!,f=-2.6) USER MOD Set 3.1: A 16 SER OG : rot -150:sc= -0.0841 USER MOD Set 3.2: A 28 MET CE :methyl -134:sc= -0.0628 (180deg=-1.92!) USER MOD Single : A 8 LYS NZ :NH3+ -132:sc= -1 (180deg=-2.89!) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.364 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.912 USER MOD Single : A 13 GLN : amide:sc= -0.797 K(o=-0.8,f=-3) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= 0.333 K(o=0.33,f=-1.7) USER MOD Single : A 22 LYS NZ :NH3+ 153:sc= -1.54! (180deg=-2.22!) USER MOD Single : A 25 LYS NZ :NH3+ -166:sc= 0.744 (180deg=0.545) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -17.2! C(o=-17!,f=-7.7!) USER MOD Single : A 31 LYS NZ :NH3+ 147:sc= -0.286 (180deg=-1.32!) USER MOD Single : A 34 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0912) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl -111:sc= 0 (180deg=-0.256) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 MET CE :methyl -153:sc= -1.84 (180deg=-3.64!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 MET CE :methyl 160:sc= -1.03 (180deg=-2.21) USER MOD Single : A 55 LYS NZ :NH3+ 146:sc= -0.668 (180deg=-2.11!) USER MOD ----------------------------------------------------------------- ATOM 104 N LYS A 8 -5.671 3.669 -4.574 1.00 0.00 N ATOM 105 CA LYS A 8 -6.084 2.301 -4.283 1.00 0.00 C ATOM 106 C LYS A 8 -6.177 2.077 -2.779 1.00 0.00 C ATOM 107 O LYS A 8 -5.349 2.577 -2.016 1.00 0.00 O ATOM 108 CB LYS A 8 -5.077 1.309 -4.876 1.00 0.00 C ATOM 109 CG LYS A 8 -5.650 -0.123 -4.833 1.00 0.00 C ATOM 110 CD LYS A 8 -6.472 -0.411 -6.106 1.00 0.00 C ATOM 111 CE LYS A 8 -5.552 -0.627 -7.327 1.00 0.00 C ATOM 112 NZ LYS A 8 -5.370 0.668 -8.044 1.00 0.00 N ATOM 0 HA LYS A 8 -7.065 2.140 -4.730 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.846 1.585 -5.905 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.142 1.351 -4.317 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.837 -0.844 -4.746 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.279 -0.244 -3.951 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.089 -1.296 -5.951 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.150 0.420 -6.300 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.586 -1.016 -7.004 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.987 -1.369 -7.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.524 0.525 -9.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.055 1.363 -7.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.404 1.020 -7.886 1.00 0.00 H new ATOM 126 N THR A 9 -7.183 1.316 -2.357 1.00 0.00 N ATOM 127 CA THR A 9 -7.365 1.023 -0.940 1.00 0.00 C ATOM 128 C THR A 9 -8.116 -0.289 -0.744 1.00 0.00 C ATOM 129 O THR A 9 -9.312 -0.377 -1.022 1.00 0.00 O ATOM 130 CB THR A 9 -8.142 2.161 -0.272 1.00 0.00 C ATOM 131 OG1 THR A 9 -7.543 3.404 -0.607 1.00 0.00 O ATOM 132 CG2 THR A 9 -8.120 1.975 1.247 1.00 0.00 C ATOM 0 H THR A 9 -7.879 0.894 -2.971 1.00 0.00 H new ATOM 0 HA THR A 9 -6.380 0.929 -0.482 1.00 0.00 H new ATOM 0 HB THR A 9 -9.174 2.149 -0.622 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.041 4.133 -0.181 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.673 2.786 1.721 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.582 1.022 1.504 1.00 0.00 H new ATOM 0 HG23 THR A 9 -7.089 1.985 1.600 1.00 0.00 H new ATOM 140 N TYR A 10 -7.412 -1.306 -0.239 1.00 0.00 N ATOM 141 CA TYR A 10 -8.028 -2.610 0.022 1.00 0.00 C ATOM 142 C TYR A 10 -8.272 -2.766 1.520 1.00 0.00 C ATOM 143 O TYR A 10 -7.331 -2.793 2.312 1.00 0.00 O ATOM 144 CB TYR A 10 -7.123 -3.755 -0.467 1.00 0.00 C ATOM 145 CG TYR A 10 -6.763 -3.600 -1.939 1.00 0.00 C ATOM 146 CD1 TYR A 10 -7.764 -3.402 -2.906 1.00 0.00 C ATOM 147 CD2 TYR A 10 -5.417 -3.673 -2.342 1.00 0.00 C ATOM 148 CE1 TYR A 10 -7.420 -3.276 -4.257 1.00 0.00 C ATOM 149 CE2 TYR A 10 -5.081 -3.547 -3.695 1.00 0.00 C ATOM 150 CZ TYR A 10 -6.080 -3.348 -4.651 1.00 0.00 C ATOM 151 OH TYR A 10 -5.743 -3.228 -5.983 1.00 0.00 O ATOM 0 H TYR A 10 -6.421 -1.252 -0.004 1.00 0.00 H new ATOM 0 HA TYR A 10 -8.973 -2.659 -0.519 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.211 -3.778 0.130 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.628 -4.709 -0.315 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.800 -3.347 -2.606 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.642 -3.827 -1.606 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.191 -3.123 -4.997 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.047 -3.604 -4.001 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.771 -3.300 -6.082 1.00 0.00 H new ATOM 161 N ASP A 11 -9.542 -2.854 1.904 1.00 0.00 N ATOM 162 CA ASP A 11 -9.903 -2.988 3.310 1.00 0.00 C ATOM 163 C ASP A 11 -9.572 -4.381 3.839 1.00 0.00 C ATOM 164 O ASP A 11 -10.337 -5.325 3.650 1.00 0.00 O ATOM 165 CB ASP A 11 -11.396 -2.717 3.487 1.00 0.00 C ATOM 166 CG ASP A 11 -11.684 -1.233 3.294 1.00 0.00 C ATOM 167 OD1 ASP A 11 -11.694 -0.796 2.155 1.00 0.00 O ATOM 168 OD2 ASP A 11 -11.888 -0.555 4.287 1.00 0.00 O ATOM 0 H ASP A 11 -10.335 -2.835 1.263 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.323 -2.260 3.878 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -11.968 -3.303 2.768 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -11.716 -3.031 4.481 1.00 0.00 H new ATOM 173 N LEU A 12 -8.431 -4.493 4.514 1.00 0.00 N ATOM 174 CA LEU A 12 -8.002 -5.768 5.085 1.00 0.00 C ATOM 175 C LEU A 12 -8.920 -6.154 6.248 1.00 0.00 C ATOM 176 O LEU A 12 -9.651 -5.317 6.779 1.00 0.00 O ATOM 177 CB LEU A 12 -6.532 -5.642 5.572 1.00 0.00 C ATOM 178 CG LEU A 12 -5.564 -6.451 4.676 1.00 0.00 C ATOM 179 CD1 LEU A 12 -5.785 -6.125 3.184 1.00 0.00 C ATOM 180 CD2 LEU A 12 -4.115 -6.118 5.074 1.00 0.00 C ATOM 0 H LEU A 12 -7.788 -3.719 4.679 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.061 -6.548 4.326 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.237 -4.593 5.573 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.457 -5.995 6.601 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.757 -7.514 4.821 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.091 -6.708 2.578 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.809 -6.374 2.905 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.611 -5.062 3.014 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.426 -6.684 4.447 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.936 -5.051 4.938 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.955 -6.382 6.119 1.00 0.00 H new ATOM 192 N GLN A 13 -8.871 -7.424 6.637 1.00 0.00 N ATOM 193 CA GLN A 13 -9.695 -7.911 7.737 1.00 0.00 C ATOM 194 C GLN A 13 -9.078 -7.520 9.077 1.00 0.00 C ATOM 195 O GLN A 13 -9.752 -7.521 10.106 1.00 0.00 O ATOM 196 CB GLN A 13 -9.824 -9.434 7.657 1.00 0.00 C ATOM 197 CG GLN A 13 -10.771 -9.813 6.514 1.00 0.00 C ATOM 198 CD GLN A 13 -12.219 -9.570 6.934 1.00 0.00 C ATOM 199 OE1 GLN A 13 -12.697 -8.437 6.886 1.00 0.00 O ATOM 200 NE2 GLN A 13 -12.946 -10.573 7.343 1.00 0.00 N ATOM 0 H GLN A 13 -8.273 -8.131 6.209 1.00 0.00 H new ATOM 0 HA GLN A 13 -10.684 -7.459 7.657 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -8.844 -9.883 7.495 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -10.202 -9.827 8.601 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -10.537 -9.225 5.627 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -10.632 -10.861 6.247 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -12.546 -11.511 7.381 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -13.914 -10.420 7.624 1.00 0.00 H new ATOM 209 N ASP A 14 -7.789 -7.185 9.054 1.00 0.00 N ATOM 210 CA ASP A 14 -7.086 -6.793 10.272 1.00 0.00 C ATOM 211 C ASP A 14 -7.320 -5.317 10.574 1.00 0.00 C ATOM 212 O ASP A 14 -6.592 -4.713 11.362 1.00 0.00 O ATOM 213 CB ASP A 14 -5.586 -7.051 10.113 1.00 0.00 C ATOM 214 CG ASP A 14 -5.337 -8.536 9.870 1.00 0.00 C ATOM 215 OD1 ASP A 14 -6.012 -9.339 10.490 1.00 0.00 O ATOM 216 OD2 ASP A 14 -4.471 -8.846 9.068 1.00 0.00 O ATOM 0 H ASP A 14 -7.214 -7.177 8.211 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.472 -7.387 11.100 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.194 -6.467 9.280 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.055 -6.726 11.008 1.00 0.00 H new ATOM 221 N GLY A 15 -8.339 -4.743 9.945 1.00 0.00 N ATOM 222 CA GLY A 15 -8.658 -3.335 10.156 1.00 0.00 C ATOM 223 C GLY A 15 -7.697 -2.440 9.383 1.00 0.00 C ATOM 224 O GLY A 15 -7.955 -1.251 9.196 1.00 0.00 O ATOM 0 H GLY A 15 -8.954 -5.225 9.290 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.682 -3.138 9.837 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.604 -3.101 11.219 1.00 0.00 H new ATOM 228 N SER A 16 -6.588 -3.019 8.934 1.00 0.00 N ATOM 229 CA SER A 16 -5.595 -2.263 8.179 1.00 0.00 C ATOM 230 C SER A 16 -6.093 -1.995 6.764 1.00 0.00 C ATOM 231 O SER A 16 -7.152 -2.478 6.366 1.00 0.00 O ATOM 232 CB SER A 16 -4.280 -3.042 8.122 1.00 0.00 C ATOM 233 OG SER A 16 -4.488 -4.263 7.425 1.00 0.00 O ATOM 0 H SER A 16 -6.355 -4.002 9.078 1.00 0.00 H new ATOM 0 HA SER A 16 -5.430 -1.310 8.681 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.514 -2.450 7.621 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.919 -3.243 9.131 1.00 0.00 H new ATOM 0 HG SER A 16 -3.872 -4.944 7.767 1.00 0.00 H new ATOM 239 N LYS A 17 -5.320 -1.218 6.005 1.00 0.00 N ATOM 240 CA LYS A 17 -5.689 -0.887 4.629 1.00 0.00 C ATOM 241 C LYS A 17 -4.441 -0.756 3.765 1.00 0.00 C ATOM 242 O LYS A 17 -3.549 0.035 4.064 1.00 0.00 O ATOM 243 CB LYS A 17 -6.467 0.430 4.596 1.00 0.00 C ATOM 244 CG LYS A 17 -7.737 0.295 5.432 1.00 0.00 C ATOM 245 CD LYS A 17 -8.607 1.541 5.250 1.00 0.00 C ATOM 246 CE LYS A 17 -9.763 1.507 6.251 1.00 0.00 C ATOM 247 NZ LYS A 17 -10.626 2.707 6.054 1.00 0.00 N ATOM 0 H LYS A 17 -4.440 -0.808 6.317 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.315 -1.689 4.237 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.848 1.239 4.984 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.722 0.688 3.568 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.290 -0.594 5.130 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.480 0.169 6.484 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.009 2.440 5.399 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.995 1.581 4.232 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.349 0.598 6.115 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -9.376 1.488 7.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -11.412 2.685 6.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -10.063 3.568 6.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -11.006 2.706 5.086 1.00 0.00 H new ATOM 261 N VAL A 18 -4.389 -1.535 2.691 1.00 0.00 N ATOM 262 CA VAL A 18 -3.241 -1.491 1.789 1.00 0.00 C ATOM 263 C VAL A 18 -3.357 -0.291 0.848 1.00 0.00 C ATOM 264 O VAL A 18 -4.453 0.196 0.578 1.00 0.00 O ATOM 265 CB VAL A 18 -3.147 -2.783 0.946 1.00 0.00 C ATOM 266 CG1 VAL A 18 -1.686 -3.075 0.590 1.00 0.00 C ATOM 267 CG2 VAL A 18 -3.721 -3.977 1.713 1.00 0.00 C ATOM 0 H VAL A 18 -5.117 -2.197 2.424 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.342 -1.400 2.399 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.727 -2.632 0.035 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.632 -3.987 -0.004 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.278 -2.243 0.016 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.107 -3.202 1.505 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.644 -4.875 1.100 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.160 -4.120 2.637 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.768 -3.788 1.950 1.00 0.00 H new ATOM 277 N HIS A 19 -2.218 0.162 0.335 1.00 0.00 N ATOM 278 CA HIS A 19 -2.183 1.288 -0.599 1.00 0.00 C ATOM 279 C HIS A 19 -1.094 1.023 -1.640 1.00 0.00 C ATOM 280 O HIS A 19 0.082 0.911 -1.299 1.00 0.00 O ATOM 281 CB HIS A 19 -1.926 2.597 0.192 1.00 0.00 C ATOM 282 CG HIS A 19 -1.028 3.541 -0.567 1.00 0.00 C ATOM 283 ND1 HIS A 19 -1.506 4.397 -1.547 1.00 0.00 N ATOM 284 CD2 HIS A 19 0.323 3.773 -0.493 1.00 0.00 C ATOM 285 CE1 HIS A 19 -0.458 5.096 -2.020 1.00 0.00 C ATOM 286 NE2 HIS A 19 0.681 4.755 -1.412 1.00 0.00 N ATOM 0 H HIS A 19 -1.302 -0.233 0.550 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.134 1.398 -1.120 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.876 3.088 0.401 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -1.472 2.358 1.154 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.005 3.270 0.177 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -0.529 5.842 -2.797 1.00 0.00 H new ATOM 0 HE2 HIS A 19 1.613 5.133 -1.584 1.00 0.00 H new ATOM 295 N VAL A 20 -1.487 0.903 -2.910 1.00 0.00 N ATOM 296 CA VAL A 20 -0.518 0.627 -3.974 1.00 0.00 C ATOM 297 C VAL A 20 -0.046 1.925 -4.632 1.00 0.00 C ATOM 298 O VAL A 20 -0.760 2.927 -4.645 1.00 0.00 O ATOM 299 CB VAL A 20 -1.103 -0.348 -5.039 1.00 0.00 C ATOM 300 CG1 VAL A 20 -2.142 -1.295 -4.413 1.00 0.00 C ATOM 301 CG2 VAL A 20 -1.765 0.425 -6.189 1.00 0.00 C ATOM 0 H VAL A 20 -2.453 0.991 -3.224 1.00 0.00 H new ATOM 0 HA VAL A 20 0.343 0.141 -3.516 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.270 -0.934 -5.428 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.533 -1.964 -5.180 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.671 -1.882 -3.625 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.959 -0.710 -3.990 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.165 -0.280 -6.918 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.575 1.039 -5.796 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.025 1.065 -6.670 1.00 0.00 H new ATOM 311 N PHE A 21 1.166 1.886 -5.184 1.00 0.00 N ATOM 312 CA PHE A 21 1.745 3.047 -5.856 1.00 0.00 C ATOM 313 C PHE A 21 1.509 2.961 -7.361 1.00 0.00 C ATOM 314 O PHE A 21 0.700 2.156 -7.824 1.00 0.00 O ATOM 315 CB PHE A 21 3.249 3.105 -5.579 1.00 0.00 C ATOM 316 CG PHE A 21 3.480 3.474 -4.133 1.00 0.00 C ATOM 317 CD1 PHE A 21 3.464 2.482 -3.146 1.00 0.00 C ATOM 318 CD2 PHE A 21 3.709 4.809 -3.779 1.00 0.00 C ATOM 319 CE1 PHE A 21 3.678 2.822 -1.806 1.00 0.00 C ATOM 320 CE2 PHE A 21 3.922 5.150 -2.438 1.00 0.00 C ATOM 321 CZ PHE A 21 3.907 4.157 -1.451 1.00 0.00 C ATOM 0 H PHE A 21 1.766 1.061 -5.179 1.00 0.00 H new ATOM 0 HA PHE A 21 1.266 3.948 -5.473 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.707 2.140 -5.797 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.722 3.838 -6.233 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.286 1.452 -3.419 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.721 5.575 -4.540 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.667 2.055 -1.046 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.098 6.180 -2.165 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.072 4.421 -0.417 1.00 0.00 H new ATOM 331 N LYS A 22 2.220 3.787 -8.121 1.00 0.00 N ATOM 332 CA LYS A 22 2.076 3.788 -9.571 1.00 0.00 C ATOM 333 C LYS A 22 2.809 2.595 -10.180 1.00 0.00 C ATOM 334 O LYS A 22 2.557 2.217 -11.325 1.00 0.00 O ATOM 335 CB LYS A 22 2.637 5.087 -10.152 1.00 0.00 C ATOM 336 CG LYS A 22 4.040 5.333 -9.595 1.00 0.00 C ATOM 337 CD LYS A 22 4.738 6.410 -10.427 1.00 0.00 C ATOM 338 CE LYS A 22 3.871 7.669 -10.466 1.00 0.00 C ATOM 339 NZ LYS A 22 3.289 7.914 -9.115 1.00 0.00 N ATOM 0 H LYS A 22 2.897 4.459 -7.760 1.00 0.00 H new ATOM 0 HA LYS A 22 1.016 3.713 -9.814 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.672 5.026 -11.240 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.983 5.922 -9.901 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.979 5.646 -8.553 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.619 4.410 -9.617 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.713 6.641 -9.998 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.913 6.045 -11.439 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.469 8.526 -10.777 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.075 7.552 -11.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.103 8.930 -8.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.398 7.385 -9.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.959 7.597 -8.386 1.00 0.00 H new ATOM 353 N ASP A 23 3.719 2.010 -9.408 1.00 0.00 N ATOM 354 CA ASP A 23 4.489 0.860 -9.878 1.00 0.00 C ATOM 355 C ASP A 23 3.688 -0.428 -9.709 1.00 0.00 C ATOM 356 O ASP A 23 4.175 -1.517 -10.017 1.00 0.00 O ATOM 357 CB ASP A 23 5.797 0.754 -9.094 1.00 0.00 C ATOM 358 CG ASP A 23 6.730 -0.247 -9.768 1.00 0.00 C ATOM 359 OD1 ASP A 23 7.416 0.146 -10.697 1.00 0.00 O ATOM 360 OD2 ASP A 23 6.743 -1.392 -9.347 1.00 0.00 O ATOM 0 H ASP A 23 3.942 2.310 -8.459 1.00 0.00 H new ATOM 0 HA ASP A 23 4.708 1.002 -10.936 1.00 0.00 H new ATOM 0 HB2 ASP A 23 6.277 1.731 -9.038 1.00 0.00 H new ATOM 0 HB3 ASP A 23 5.593 0.441 -8.070 1.00 0.00 H new ATOM 365 N GLY A 24 2.459 -0.296 -9.219 1.00 0.00 N ATOM 366 CA GLY A 24 1.599 -1.458 -9.013 1.00 0.00 C ATOM 367 C GLY A 24 1.914 -2.141 -7.686 1.00 0.00 C ATOM 368 O GLY A 24 1.117 -2.931 -7.180 1.00 0.00 O ATOM 0 H GLY A 24 2.038 0.596 -8.959 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.554 -1.149 -9.028 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.734 -2.165 -9.831 1.00 0.00 H new ATOM 372 N LYS A 25 3.076 -1.823 -7.122 1.00 0.00 N ATOM 373 CA LYS A 25 3.475 -2.406 -5.846 1.00 0.00 C ATOM 374 C LYS A 25 2.508 -1.958 -4.757 1.00 0.00 C ATOM 375 O LYS A 25 1.990 -0.845 -4.800 1.00 0.00 O ATOM 376 CB LYS A 25 4.898 -1.946 -5.503 1.00 0.00 C ATOM 377 CG LYS A 25 5.913 -2.735 -6.334 1.00 0.00 C ATOM 378 CD LYS A 25 7.329 -2.368 -5.888 1.00 0.00 C ATOM 379 CE LYS A 25 8.344 -2.979 -6.856 1.00 0.00 C ATOM 380 NZ LYS A 25 9.704 -2.451 -6.551 1.00 0.00 N ATOM 0 H LYS A 25 3.751 -1.172 -7.524 1.00 0.00 H new ATOM 0 HA LYS A 25 3.454 -3.494 -5.915 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.003 -0.879 -5.701 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.091 -2.093 -4.440 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.747 -3.805 -6.211 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.784 -2.512 -7.393 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.444 -1.284 -5.861 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.509 -2.733 -4.877 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.336 -4.066 -6.769 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.072 -2.739 -7.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.347 -2.671 -7.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.655 -1.420 -6.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.061 -2.893 -5.680 1.00 0.00 H new ATOM 394 N MET A 26 2.260 -2.837 -3.793 1.00 0.00 N ATOM 395 CA MET A 26 1.341 -2.540 -2.700 1.00 0.00 C ATOM 396 C MET A 26 2.009 -1.665 -1.637 1.00 0.00 C ATOM 397 O MET A 26 3.127 -1.185 -1.815 1.00 0.00 O ATOM 398 CB MET A 26 0.837 -3.861 -2.074 1.00 0.00 C ATOM 399 CG MET A 26 -0.505 -4.250 -2.702 1.00 0.00 C ATOM 400 SD MET A 26 -0.845 -6.000 -2.386 1.00 0.00 S ATOM 401 CE MET A 26 -1.439 -6.434 -4.040 1.00 0.00 C ATOM 0 H MET A 26 2.684 -3.764 -3.746 1.00 0.00 H new ATOM 0 HA MET A 26 0.494 -1.984 -3.101 1.00 0.00 H new ATOM 0 HB2 MET A 26 1.568 -4.653 -2.235 1.00 0.00 H new ATOM 0 HB3 MET A 26 0.725 -3.745 -0.996 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.303 -3.634 -2.287 1.00 0.00 H new ATOM 0 HG3 MET A 26 -0.483 -4.062 -3.776 1.00 0.00 H new ATOM 0 HE1 MET A 26 -1.708 -7.490 -4.065 1.00 0.00 H new ATOM 0 HE2 MET A 26 -2.314 -5.831 -4.282 1.00 0.00 H new ATOM 0 HE3 MET A 26 -0.653 -6.242 -4.771 1.00 0.00 H new ATOM 411 N GLY A 27 1.300 -1.466 -0.532 1.00 0.00 N ATOM 412 CA GLY A 27 1.812 -0.657 0.569 1.00 0.00 C ATOM 413 C GLY A 27 1.083 -1.005 1.857 1.00 0.00 C ATOM 414 O GLY A 27 -0.117 -0.770 1.987 1.00 0.00 O ATOM 0 H GLY A 27 0.370 -1.853 -0.374 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.882 -0.829 0.690 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.683 0.402 0.343 1.00 0.00 H new ATOM 418 N MET A 28 1.811 -1.586 2.805 1.00 0.00 N ATOM 419 CA MET A 28 1.221 -1.988 4.077 1.00 0.00 C ATOM 420 C MET A 28 1.205 -0.831 5.069 1.00 0.00 C ATOM 421 O MET A 28 2.101 -0.703 5.905 1.00 0.00 O ATOM 422 CB MET A 28 2.025 -3.156 4.655 1.00 0.00 C ATOM 423 CG MET A 28 1.220 -3.850 5.753 1.00 0.00 C ATOM 424 SD MET A 28 -0.227 -4.693 5.045 1.00 0.00 S ATOM 425 CE MET A 28 -1.337 -4.480 6.457 1.00 0.00 C ATOM 0 H MET A 28 2.807 -1.788 2.717 1.00 0.00 H new ATOM 0 HA MET A 28 0.189 -2.293 3.902 1.00 0.00 H new ATOM 0 HB2 MET A 28 2.268 -3.867 3.866 1.00 0.00 H new ATOM 0 HB3 MET A 28 2.970 -2.793 5.059 1.00 0.00 H new ATOM 0 HG2 MET A 28 1.850 -4.571 6.273 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.896 -3.118 6.493 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.840 -5.423 6.670 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.761 -4.171 7.329 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.080 -3.717 6.224 1.00 0.00 H new ATOM 435 N GLU A 29 0.174 0.011 4.977 1.00 0.00 N ATOM 436 CA GLU A 29 0.031 1.158 5.876 1.00 0.00 C ATOM 437 C GLU A 29 -1.051 0.879 6.918 1.00 0.00 C ATOM 438 O GLU A 29 -2.242 0.921 6.611 1.00 0.00 O ATOM 439 CB GLU A 29 -0.346 2.404 5.074 1.00 0.00 C ATOM 440 CG GLU A 29 -0.344 3.626 5.995 1.00 0.00 C ATOM 441 CD GLU A 29 -0.682 4.880 5.199 1.00 0.00 C ATOM 442 OE1 GLU A 29 -1.662 4.852 4.472 1.00 0.00 O ATOM 443 OE2 GLU A 29 0.043 5.853 5.326 1.00 0.00 O ATOM 0 H GLU A 29 -0.574 -0.080 4.289 1.00 0.00 H new ATOM 0 HA GLU A 29 0.982 1.325 6.382 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.360 2.551 4.257 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.331 2.276 4.625 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.069 3.488 6.797 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.634 3.736 6.465 1.00 0.00 H new ATOM 450 N ASN A 30 -0.630 0.590 8.145 1.00 0.00 N ATOM 451 CA ASN A 30 -1.578 0.300 9.216 1.00 0.00 C ATOM 452 C ASN A 30 -2.436 1.524 9.524 1.00 0.00 C ATOM 453 O ASN A 30 -2.079 2.650 9.173 1.00 0.00 O ATOM 454 CB ASN A 30 -0.828 -0.136 10.478 1.00 0.00 C ATOM 455 CG ASN A 30 0.231 0.898 10.842 1.00 0.00 C ATOM 456 OD1 ASN A 30 1.426 0.608 10.793 1.00 0.00 O ATOM 457 ND2 ASN A 30 -0.138 2.093 11.208 1.00 0.00 N ATOM 0 H ASN A 30 0.351 0.550 8.421 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.230 -0.509 8.886 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.529 -0.256 11.304 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -0.359 -1.106 10.315 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.564 2.790 11.455 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -1.129 2.331 11.248 1.00 0.00 H new ATOM 464 N LYS A 31 -3.568 1.293 10.176 1.00 0.00 N ATOM 465 CA LYS A 31 -4.482 2.376 10.525 1.00 0.00 C ATOM 466 C LYS A 31 -3.879 3.270 11.604 1.00 0.00 C ATOM 467 O LYS A 31 -4.414 4.335 11.910 1.00 0.00 O ATOM 468 CB LYS A 31 -5.810 1.790 11.030 1.00 0.00 C ATOM 469 CG LYS A 31 -5.608 1.107 12.410 1.00 0.00 C ATOM 470 CD LYS A 31 -6.066 2.038 13.551 1.00 0.00 C ATOM 471 CE LYS A 31 -7.581 1.922 13.745 1.00 0.00 C ATOM 472 NZ LYS A 31 -7.935 0.513 14.077 1.00 0.00 N ATOM 0 H LYS A 31 -3.876 0.367 10.474 1.00 0.00 H new ATOM 0 HA LYS A 31 -4.658 2.977 9.633 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.556 2.581 11.114 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.193 1.066 10.311 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -6.172 0.175 12.446 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.557 0.849 12.544 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -5.551 1.775 14.475 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.798 3.069 13.320 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -7.908 2.588 14.544 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -8.099 2.234 12.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -8.753 0.503 14.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -8.174 0.000 13.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.126 0.051 14.539 1.00 0.00 H new ATOM 486 N PHE A 32 -2.769 2.827 12.184 1.00 0.00 N ATOM 487 CA PHE A 32 -2.112 3.596 13.238 1.00 0.00 C ATOM 488 C PHE A 32 -1.270 4.721 12.642 1.00 0.00 C ATOM 489 O PHE A 32 -0.477 5.354 13.343 1.00 0.00 O ATOM 490 CB PHE A 32 -1.226 2.666 14.078 1.00 0.00 C ATOM 491 CG PHE A 32 -0.979 3.277 15.440 1.00 0.00 C ATOM 492 CD1 PHE A 32 -1.930 3.120 16.455 1.00 0.00 C ATOM 493 CD2 PHE A 32 0.195 3.997 15.685 1.00 0.00 C ATOM 494 CE1 PHE A 32 -1.706 3.685 17.717 1.00 0.00 C ATOM 495 CE2 PHE A 32 0.420 4.561 16.945 1.00 0.00 C ATOM 496 CZ PHE A 32 -0.531 4.406 17.962 1.00 0.00 C ATOM 0 H PHE A 32 -2.308 1.949 11.946 1.00 0.00 H new ATOM 0 HA PHE A 32 -2.877 4.041 13.874 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -1.707 1.694 14.188 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.277 2.496 13.569 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -2.836 2.564 16.265 1.00 0.00 H new ATOM 0 HD2 PHE A 32 0.928 4.117 14.901 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.439 3.565 18.501 1.00 0.00 H new ATOM 0 HE2 PHE A 32 1.327 5.116 17.134 1.00 0.00 H new ATOM 0 HZ PHE A 32 -0.358 4.842 18.935 1.00 0.00 H new ATOM 506 N GLY A 33 -1.449 4.969 11.349 1.00 0.00 N ATOM 507 CA GLY A 33 -0.701 6.023 10.674 1.00 0.00 C ATOM 508 C GLY A 33 0.785 5.686 10.618 1.00 0.00 C ATOM 509 O GLY A 33 1.636 6.575 10.666 1.00 0.00 O ATOM 0 H GLY A 33 -2.100 4.459 10.752 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.086 6.157 9.663 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.844 6.968 11.198 1.00 0.00 H new ATOM 513 N LYS A 34 1.091 4.395 10.517 1.00 0.00 N ATOM 514 CA LYS A 34 2.482 3.937 10.454 1.00 0.00 C ATOM 515 C LYS A 34 2.627 2.815 9.431 1.00 0.00 C ATOM 516 O LYS A 34 1.644 2.184 9.042 1.00 0.00 O ATOM 517 CB LYS A 34 2.926 3.432 11.830 1.00 0.00 C ATOM 518 CG LYS A 34 3.034 4.613 12.798 1.00 0.00 C ATOM 519 CD LYS A 34 3.657 4.139 14.113 1.00 0.00 C ATOM 520 CE LYS A 34 3.633 5.280 15.129 1.00 0.00 C ATOM 521 NZ LYS A 34 4.625 6.320 14.731 1.00 0.00 N ATOM 0 H LYS A 34 0.399 3.647 10.477 1.00 0.00 H new ATOM 0 HA LYS A 34 3.110 4.775 10.153 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.211 2.702 12.209 1.00 0.00 H new ATOM 0 HB3 LYS A 34 3.887 2.925 11.750 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.643 5.403 12.358 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.047 5.037 12.983 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.107 3.282 14.500 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.682 3.810 13.944 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.635 5.715 15.180 1.00 0.00 H new ATOM 0 HE3 LYS A 34 3.867 4.901 16.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.733 7.010 15.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.542 5.869 14.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.292 6.807 13.874 1.00 0.00 H new ATOM 535 N SER A 35 3.863 2.573 9.000 1.00 0.00 N ATOM 536 CA SER A 35 4.138 1.524 8.020 1.00 0.00 C ATOM 537 C SER A 35 4.433 0.201 8.718 1.00 0.00 C ATOM 538 O SER A 35 5.387 0.095 9.488 1.00 0.00 O ATOM 539 CB SER A 35 5.337 1.924 7.160 1.00 0.00 C ATOM 540 OG SER A 35 5.205 3.287 6.776 1.00 0.00 O ATOM 0 H SER A 35 4.687 3.087 9.312 1.00 0.00 H new ATOM 0 HA SER A 35 3.258 1.400 7.389 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.263 1.779 7.716 1.00 0.00 H new ATOM 0 HB3 SER A 35 5.393 1.289 6.276 1.00 0.00 H new ATOM 0 HG SER A 35 5.973 3.548 6.226 1.00 0.00 H new ATOM 546 N MET A 36 3.606 -0.809 8.446 1.00 0.00 N ATOM 547 CA MET A 36 3.783 -2.129 9.052 1.00 0.00 C ATOM 548 C MET A 36 4.562 -3.043 8.107 1.00 0.00 C ATOM 549 O MET A 36 4.069 -3.412 7.041 1.00 0.00 O ATOM 550 CB MET A 36 2.402 -2.737 9.359 1.00 0.00 C ATOM 551 CG MET A 36 2.495 -3.708 10.541 1.00 0.00 C ATOM 552 SD MET A 36 3.762 -4.956 10.206 1.00 0.00 S ATOM 553 CE MET A 36 3.875 -5.621 11.885 1.00 0.00 C ATOM 0 H MET A 36 2.810 -0.739 7.812 1.00 0.00 H new ATOM 0 HA MET A 36 4.348 -2.028 9.979 1.00 0.00 H new ATOM 0 HB2 MET A 36 1.691 -1.943 9.588 1.00 0.00 H new ATOM 0 HB3 MET A 36 2.024 -3.260 8.480 1.00 0.00 H new ATOM 0 HG2 MET A 36 2.739 -3.164 11.453 1.00 0.00 H new ATOM 0 HG3 MET A 36 1.531 -4.189 10.706 1.00 0.00 H new ATOM 0 HE1 MET A 36 4.615 -6.421 11.910 1.00 0.00 H new ATOM 0 HE2 MET A 36 4.174 -4.828 12.571 1.00 0.00 H new ATOM 0 HE3 MET A 36 2.904 -6.015 12.187 1.00 0.00 H new ATOM 563 N ASN A 37 5.777 -3.401 8.501 1.00 0.00 N ATOM 564 CA ASN A 37 6.609 -4.270 7.677 1.00 0.00 C ATOM 565 C ASN A 37 5.986 -5.655 7.552 1.00 0.00 C ATOM 566 O ASN A 37 6.031 -6.454 8.487 1.00 0.00 O ATOM 567 CB ASN A 37 8.009 -4.390 8.289 1.00 0.00 C ATOM 568 CG ASN A 37 8.841 -5.399 7.503 1.00 0.00 C ATOM 569 OD1 ASN A 37 9.950 -5.743 7.913 1.00 0.00 O ATOM 570 ND2 ASN A 37 8.370 -5.898 6.392 1.00 0.00 N ATOM 0 H ASN A 37 6.206 -3.107 9.378 1.00 0.00 H new ATOM 0 HA ASN A 37 6.683 -3.829 6.683 1.00 0.00 H new ATOM 0 HB2 ASN A 37 8.501 -3.418 8.283 1.00 0.00 H new ATOM 0 HB3 ASN A 37 7.933 -4.702 9.331 1.00 0.00 H new ATOM 0 HD21 ASN A 37 8.921 -6.574 5.863 1.00 0.00 H new ATOM 0 HD22 ASN A 37 7.451 -5.612 6.054 1.00 0.00 H new ATOM 577 N MET A 38 5.411 -5.940 6.381 1.00 0.00 N ATOM 578 CA MET A 38 4.785 -7.238 6.126 1.00 0.00 C ATOM 579 C MET A 38 5.643 -8.049 5.137 1.00 0.00 C ATOM 580 O MET A 38 5.898 -7.579 4.029 1.00 0.00 O ATOM 581 CB MET A 38 3.383 -7.032 5.536 1.00 0.00 C ATOM 582 CG MET A 38 2.840 -8.363 5.015 1.00 0.00 C ATOM 583 SD MET A 38 1.046 -8.269 4.792 1.00 0.00 S ATOM 584 CE MET A 38 0.546 -8.561 6.504 1.00 0.00 C ATOM 0 H MET A 38 5.366 -5.290 5.596 1.00 0.00 H new ATOM 0 HA MET A 38 4.706 -7.784 7.066 1.00 0.00 H new ATOM 0 HB2 MET A 38 2.714 -6.628 6.296 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.422 -6.303 4.727 1.00 0.00 H new ATOM 0 HG2 MET A 38 3.318 -8.612 4.068 1.00 0.00 H new ATOM 0 HG3 MET A 38 3.084 -9.162 5.715 1.00 0.00 H new ATOM 0 HE1 MET A 38 0.063 -9.535 6.581 1.00 0.00 H new ATOM 0 HE2 MET A 38 1.425 -8.540 7.148 1.00 0.00 H new ATOM 0 HE3 MET A 38 -0.152 -7.785 6.817 1.00 0.00 H new ATOM 594 N PRO A 39 6.087 -9.244 5.484 1.00 0.00 N ATOM 595 CA PRO A 39 6.912 -10.071 4.554 1.00 0.00 C ATOM 596 C PRO A 39 6.331 -10.086 3.141 1.00 0.00 C ATOM 597 O PRO A 39 5.113 -10.077 2.962 1.00 0.00 O ATOM 598 CB PRO A 39 6.873 -11.471 5.181 1.00 0.00 C ATOM 599 CG PRO A 39 6.685 -11.232 6.646 1.00 0.00 C ATOM 600 CD PRO A 39 5.867 -9.939 6.771 1.00 0.00 C ATOM 0 HA PRO A 39 7.924 -9.682 4.441 1.00 0.00 H new ATOM 0 HB2 PRO A 39 6.057 -12.065 4.770 1.00 0.00 H new ATOM 0 HB3 PRO A 39 7.796 -12.017 4.985 1.00 0.00 H new ATOM 0 HG2 PRO A 39 6.164 -12.068 7.112 1.00 0.00 H new ATOM 0 HG3 PRO A 39 7.646 -11.134 7.150 1.00 0.00 H new ATOM 0 HD2 PRO A 39 4.810 -10.151 6.934 1.00 0.00 H new ATOM 0 HD3 PRO A 39 6.204 -9.334 7.613 1.00 0.00 H new ATOM 608 N GLU A 40 7.206 -10.118 2.143 1.00 0.00 N ATOM 609 CA GLU A 40 6.765 -10.143 0.759 1.00 0.00 C ATOM 610 C GLU A 40 6.215 -11.520 0.407 1.00 0.00 C ATOM 611 O GLU A 40 6.909 -12.340 -0.195 1.00 0.00 O ATOM 612 CB GLU A 40 7.936 -9.806 -0.165 1.00 0.00 C ATOM 613 CG GLU A 40 7.413 -9.579 -1.582 1.00 0.00 C ATOM 614 CD GLU A 40 8.580 -9.394 -2.545 1.00 0.00 C ATOM 615 OE1 GLU A 40 9.582 -8.836 -2.131 1.00 0.00 O ATOM 616 OE2 GLU A 40 8.454 -9.816 -3.684 1.00 0.00 O ATOM 0 H GLU A 40 8.218 -10.127 2.268 1.00 0.00 H new ATOM 0 HA GLU A 40 5.977 -9.402 0.628 1.00 0.00 H new ATOM 0 HB2 GLU A 40 8.451 -8.914 0.192 1.00 0.00 H new ATOM 0 HB3 GLU A 40 8.664 -10.618 -0.159 1.00 0.00 H new ATOM 0 HG2 GLU A 40 6.804 -10.428 -1.894 1.00 0.00 H new ATOM 0 HG3 GLU A 40 6.769 -8.700 -1.604 1.00 0.00 H new ATOM 623 N GLY A 41 4.967 -11.768 0.786 1.00 0.00 N ATOM 624 CA GLY A 41 4.339 -13.051 0.504 1.00 0.00 C ATOM 625 C GLY A 41 3.123 -13.288 1.395 1.00 0.00 C ATOM 626 O GLY A 41 2.305 -14.163 1.114 1.00 0.00 O ATOM 0 H GLY A 41 4.375 -11.104 1.285 1.00 0.00 H new ATOM 0 HA2 GLY A 41 4.037 -13.087 -0.543 1.00 0.00 H new ATOM 0 HA3 GLY A 41 5.063 -13.852 0.654 1.00 0.00 H new ATOM 630 N LYS A 42 3.001 -12.508 2.468 1.00 0.00 N ATOM 631 CA LYS A 42 1.868 -12.669 3.370 1.00 0.00 C ATOM 632 C LYS A 42 0.567 -12.479 2.593 1.00 0.00 C ATOM 633 O LYS A 42 0.404 -11.496 1.867 1.00 0.00 O ATOM 634 CB LYS A 42 1.956 -11.650 4.540 1.00 0.00 C ATOM 635 CG LYS A 42 1.801 -12.357 5.903 1.00 0.00 C ATOM 636 CD LYS A 42 3.130 -12.995 6.314 1.00 0.00 C ATOM 637 CE LYS A 42 2.885 -14.071 7.375 1.00 0.00 C ATOM 638 NZ LYS A 42 4.182 -14.691 7.766 1.00 0.00 N ATOM 0 H LYS A 42 3.659 -11.774 2.728 1.00 0.00 H new ATOM 0 HA LYS A 42 1.888 -13.673 3.793 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.913 -11.130 4.503 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.178 -10.894 4.428 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.482 -11.640 6.660 1.00 0.00 H new ATOM 0 HG3 LYS A 42 1.025 -13.120 5.840 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.617 -13.434 5.444 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.804 -12.233 6.705 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.402 -13.632 8.248 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.209 -14.832 6.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.014 -15.422 8.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.626 -15.124 6.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.813 -13.961 8.154 1.00 0.00 H new ATOM 652 N VAL A 43 -0.350 -13.421 2.748 1.00 0.00 N ATOM 653 CA VAL A 43 -1.631 -13.351 2.054 1.00 0.00 C ATOM 654 C VAL A 43 -2.605 -12.461 2.813 1.00 0.00 C ATOM 655 O VAL A 43 -3.042 -12.803 3.912 1.00 0.00 O ATOM 656 CB VAL A 43 -2.225 -14.752 1.919 1.00 0.00 C ATOM 657 CG1 VAL A 43 -3.384 -14.722 0.921 1.00 0.00 C ATOM 658 CG2 VAL A 43 -1.146 -15.714 1.420 1.00 0.00 C ATOM 0 H VAL A 43 -0.234 -14.240 3.345 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.463 -12.926 1.064 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.592 -15.087 2.889 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.807 -15.722 0.825 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -4.152 -14.035 1.276 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.019 -14.388 -0.050 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.567 -16.715 1.323 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.780 -15.379 0.450 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.320 -15.735 2.131 1.00 0.00 H new ATOM 668 N MET A 44 -2.964 -11.326 2.214 1.00 0.00 N ATOM 669 CA MET A 44 -3.912 -10.407 2.838 1.00 0.00 C ATOM 670 C MET A 44 -5.296 -10.657 2.246 1.00 0.00 C ATOM 671 O MET A 44 -5.435 -10.808 1.033 1.00 0.00 O ATOM 672 CB MET A 44 -3.502 -8.953 2.584 1.00 0.00 C ATOM 673 CG MET A 44 -2.049 -8.711 2.994 1.00 0.00 C ATOM 674 SD MET A 44 -1.549 -7.040 2.474 1.00 0.00 S ATOM 675 CE MET A 44 -1.620 -7.294 0.686 1.00 0.00 C ATOM 0 H MET A 44 -2.615 -11.023 1.304 1.00 0.00 H new ATOM 0 HA MET A 44 -3.923 -10.578 3.914 1.00 0.00 H new ATOM 0 HB2 MET A 44 -3.630 -8.715 1.528 1.00 0.00 H new ATOM 0 HB3 MET A 44 -4.157 -8.284 3.143 1.00 0.00 H new ATOM 0 HG2 MET A 44 -1.941 -8.816 4.074 1.00 0.00 H new ATOM 0 HG3 MET A 44 -1.400 -9.457 2.535 1.00 0.00 H new ATOM 0 HE1 MET A 44 -0.928 -6.611 0.194 1.00 0.00 H new ATOM 0 HE2 MET A 44 -1.342 -8.322 0.453 1.00 0.00 H new ATOM 0 HE3 MET A 44 -2.633 -7.103 0.331 1.00 0.00 H new ATOM 685 N GLU A 45 -6.319 -10.717 3.100 1.00 0.00 N ATOM 686 CA GLU A 45 -7.690 -10.968 2.636 1.00 0.00 C ATOM 687 C GLU A 45 -8.604 -9.798 2.976 1.00 0.00 C ATOM 688 O GLU A 45 -8.740 -9.423 4.141 1.00 0.00 O ATOM 689 CB GLU A 45 -8.232 -12.237 3.297 1.00 0.00 C ATOM 690 CG GLU A 45 -9.588 -12.593 2.685 1.00 0.00 C ATOM 691 CD GLU A 45 -10.113 -13.887 3.298 1.00 0.00 C ATOM 692 OE1 GLU A 45 -10.005 -14.033 4.504 1.00 0.00 O ATOM 693 OE2 GLU A 45 -10.615 -14.711 2.553 1.00 0.00 O ATOM 0 H GLU A 45 -6.229 -10.597 4.109 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.667 -11.090 1.553 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.531 -13.060 3.158 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -8.335 -12.084 4.371 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.298 -11.784 2.858 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.491 -12.706 1.605 1.00 0.00 H new ATOM 700 N THR A 46 -9.230 -9.224 1.952 1.00 0.00 N ATOM 701 CA THR A 46 -10.132 -8.099 2.162 1.00 0.00 C ATOM 702 C THR A 46 -11.465 -8.565 2.737 1.00 0.00 C ATOM 703 O THR A 46 -11.694 -9.763 2.907 1.00 0.00 O ATOM 704 CB THR A 46 -10.381 -7.371 0.842 1.00 0.00 C ATOM 705 OG1 THR A 46 -11.117 -8.215 -0.029 1.00 0.00 O ATOM 706 CG2 THR A 46 -9.041 -7.011 0.207 1.00 0.00 C ATOM 0 H THR A 46 -9.130 -9.516 0.980 1.00 0.00 H new ATOM 0 HA THR A 46 -9.660 -7.421 2.873 1.00 0.00 H new ATOM 0 HB THR A 46 -10.951 -6.460 1.023 1.00 0.00 H new ATOM 0 HG1 THR A 46 -11.550 -7.673 -0.721 1.00 0.00 H new ATOM 0 HG21 THR A 46 -9.213 -6.491 -0.736 1.00 0.00 H new ATOM 0 HG22 THR A 46 -8.481 -6.363 0.882 1.00 0.00 H new ATOM 0 HG23 THR A 46 -8.471 -7.921 0.021 1.00 0.00 H new ATOM 714 N ARG A 47 -12.341 -7.610 3.030 1.00 0.00 N ATOM 715 CA ARG A 47 -13.652 -7.931 3.581 1.00 0.00 C ATOM 716 C ARG A 47 -14.499 -8.653 2.539 1.00 0.00 C ATOM 717 O ARG A 47 -15.242 -9.579 2.860 1.00 0.00 O ATOM 718 CB ARG A 47 -14.364 -6.649 4.021 1.00 0.00 C ATOM 719 CG ARG A 47 -13.502 -5.911 5.048 1.00 0.00 C ATOM 720 CD ARG A 47 -14.025 -4.484 5.221 1.00 0.00 C ATOM 721 NE ARG A 47 -15.418 -4.504 5.644 1.00 0.00 N ATOM 722 CZ ARG A 47 -16.076 -3.378 5.901 1.00 0.00 C ATOM 723 NH1 ARG A 47 -15.472 -2.228 5.775 1.00 0.00 N ATOM 724 NH2 ARG A 47 -17.324 -3.422 6.279 1.00 0.00 N ATOM 0 H ARG A 47 -12.169 -6.614 2.896 1.00 0.00 H new ATOM 0 HA ARG A 47 -13.517 -8.582 4.444 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -14.548 -6.009 3.158 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -15.336 -6.890 4.452 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -13.525 -6.436 6.003 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -12.463 -5.892 4.720 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -13.421 -3.955 5.959 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -13.931 -3.939 4.282 1.00 0.00 H new ATOM 0 HE ARG A 47 -15.898 -5.398 5.745 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -14.496 -2.194 5.480 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -15.976 -1.363 5.972 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -17.796 -4.321 6.378 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -17.828 -2.557 6.476 1.00 0.00 H new ATOM 738 N ASP A 48 -14.377 -8.222 1.287 1.00 0.00 N ATOM 739 CA ASP A 48 -15.131 -8.836 0.201 1.00 0.00 C ATOM 740 C ASP A 48 -14.582 -10.226 -0.101 1.00 0.00 C ATOM 741 O ASP A 48 -15.146 -10.968 -0.904 1.00 0.00 O ATOM 742 CB ASP A 48 -15.045 -7.965 -1.054 1.00 0.00 C ATOM 743 CG ASP A 48 -15.673 -6.602 -0.786 1.00 0.00 C ATOM 744 OD1 ASP A 48 -16.749 -6.570 -0.215 1.00 0.00 O ATOM 745 OD2 ASP A 48 -15.068 -5.609 -1.158 1.00 0.00 O ATOM 0 H ASP A 48 -13.768 -7.456 1.001 1.00 0.00 H new ATOM 0 HA ASP A 48 -16.174 -8.924 0.506 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -14.003 -7.843 -1.351 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -15.558 -8.454 -1.882 1.00 0.00 H new ATOM 750 N GLY A 49 -13.475 -10.570 0.554 1.00 0.00 N ATOM 751 CA GLY A 49 -12.851 -11.875 0.358 1.00 0.00 C ATOM 752 C GLY A 49 -11.885 -11.850 -0.821 1.00 0.00 C ATOM 753 O GLY A 49 -11.716 -12.853 -1.516 1.00 0.00 O ATOM 0 H GLY A 49 -12.995 -9.966 1.221 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.318 -12.166 1.263 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -13.621 -12.627 0.186 1.00 0.00 H new ATOM 757 N THR A 50 -11.245 -10.702 -1.044 1.00 0.00 N ATOM 758 CA THR A 50 -10.291 -10.568 -2.143 1.00 0.00 C ATOM 759 C THR A 50 -8.890 -10.935 -1.671 1.00 0.00 C ATOM 760 O THR A 50 -8.323 -10.273 -0.801 1.00 0.00 O ATOM 761 CB THR A 50 -10.293 -9.128 -2.667 1.00 0.00 C ATOM 762 OG1 THR A 50 -11.632 -8.697 -2.857 1.00 0.00 O ATOM 763 CG2 THR A 50 -9.539 -9.067 -3.995 1.00 0.00 C ATOM 0 H THR A 50 -11.369 -9.859 -0.483 1.00 0.00 H new ATOM 0 HA THR A 50 -10.587 -11.244 -2.945 1.00 0.00 H new ATOM 0 HB THR A 50 -9.802 -8.476 -1.944 1.00 0.00 H new ATOM 0 HG1 THR A 50 -11.635 -7.775 -3.190 1.00 0.00 H new ATOM 0 HG21 THR A 50 -9.541 -8.043 -4.368 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.511 -9.397 -3.845 1.00 0.00 H new ATOM 0 HG23 THR A 50 -10.027 -9.718 -4.721 1.00 0.00 H new ATOM 771 N LYS A 51 -8.336 -11.996 -2.248 1.00 0.00 N ATOM 772 CA LYS A 51 -6.999 -12.443 -1.876 1.00 0.00 C ATOM 773 C LYS A 51 -5.940 -11.575 -2.542 1.00 0.00 C ATOM 774 O LYS A 51 -5.728 -11.656 -3.751 1.00 0.00 O ATOM 775 CB LYS A 51 -6.804 -13.902 -2.292 1.00 0.00 C ATOM 776 CG LYS A 51 -5.426 -14.386 -1.834 1.00 0.00 C ATOM 777 CD LYS A 51 -5.366 -15.914 -1.901 1.00 0.00 C ATOM 778 CE LYS A 51 -5.495 -16.370 -3.358 1.00 0.00 C ATOM 779 NZ LYS A 51 -5.062 -17.791 -3.472 1.00 0.00 N ATOM 0 H LYS A 51 -8.788 -12.558 -2.969 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.894 -12.356 -0.795 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.584 -14.524 -1.852 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -6.893 -13.997 -3.374 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -4.650 -13.954 -2.466 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.232 -14.049 -0.816 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -4.426 -16.270 -1.480 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -6.167 -16.346 -1.302 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -6.527 -16.265 -3.694 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -4.884 -15.739 -4.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -5.149 -18.102 -4.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -4.071 -17.878 -3.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -5.663 -18.387 -2.867 1.00 0.00 H new ATOM 793 N ILE A 52 -5.269 -10.747 -1.740 1.00 0.00 N ATOM 794 CA ILE A 52 -4.219 -9.861 -2.249 1.00 0.00 C ATOM 795 C ILE A 52 -2.912 -10.113 -1.497 1.00 0.00 C ATOM 796 O ILE A 52 -2.862 -10.041 -0.271 1.00 0.00 O ATOM 797 CB ILE A 52 -4.654 -8.388 -2.093 1.00 0.00 C ATOM 798 CG1 ILE A 52 -5.530 -8.226 -0.849 1.00 0.00 C ATOM 799 CG2 ILE A 52 -5.476 -7.950 -3.300 1.00 0.00 C ATOM 800 CD1 ILE A 52 -5.652 -6.744 -0.506 1.00 0.00 C ATOM 0 H ILE A 52 -5.433 -10.671 -0.736 1.00 0.00 H new ATOM 0 HA ILE A 52 -4.058 -10.069 -3.307 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.754 -7.780 -2.007 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -6.517 -8.652 -1.028 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -5.095 -8.770 -0.011 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -5.776 -6.909 -3.177 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -4.876 -8.050 -4.205 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -6.364 -8.577 -3.382 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -6.276 -6.626 0.380 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -4.662 -6.333 -0.310 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -6.106 -6.213 -1.343 1.00 0.00 H new ATOM 812 N ILE A 53 -1.859 -10.420 -2.251 1.00 0.00 N ATOM 813 CA ILE A 53 -0.546 -10.699 -1.669 1.00 0.00 C ATOM 814 C ILE A 53 0.260 -9.416 -1.498 1.00 0.00 C ATOM 815 O ILE A 53 0.159 -8.495 -2.306 1.00 0.00 O ATOM 816 CB ILE A 53 0.228 -11.665 -2.569 1.00 0.00 C ATOM 817 CG1 ILE A 53 -0.708 -12.782 -3.040 1.00 0.00 C ATOM 818 CG2 ILE A 53 1.404 -12.268 -1.796 1.00 0.00 C ATOM 819 CD1 ILE A 53 -1.409 -13.423 -1.839 1.00 0.00 C ATOM 0 H ILE A 53 -1.888 -10.482 -3.269 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.700 -11.149 -0.688 1.00 0.00 H new ATOM 0 HB ILE A 53 0.612 -11.123 -3.434 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -1.449 -12.379 -3.731 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -0.141 -13.537 -3.585 1.00 0.00 H new ATOM 0 HG21 ILE A 53 1.951 -12.955 -2.442 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.071 -11.471 -1.467 1.00 0.00 H new ATOM 0 HG23 ILE A 53 1.029 -12.809 -0.927 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -2.072 -14.216 -2.185 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -0.663 -13.843 -1.164 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -1.991 -12.667 -1.312 1.00 0.00 H new ATOM 831 N MET A 54 1.060 -9.370 -0.442 1.00 0.00 N ATOM 832 CA MET A 54 1.889 -8.200 -0.168 1.00 0.00 C ATOM 833 C MET A 54 3.040 -8.110 -1.172 1.00 0.00 C ATOM 834 O MET A 54 4.153 -8.557 -0.895 1.00 0.00 O ATOM 835 CB MET A 54 2.447 -8.277 1.262 1.00 0.00 C ATOM 836 CG MET A 54 3.113 -6.949 1.636 1.00 0.00 C ATOM 837 SD MET A 54 1.852 -5.698 2.010 1.00 0.00 S ATOM 838 CE MET A 54 2.687 -4.278 1.251 1.00 0.00 C ATOM 0 H MET A 54 1.154 -10.125 0.238 1.00 0.00 H new ATOM 0 HA MET A 54 1.272 -7.307 -0.266 1.00 0.00 H new ATOM 0 HB2 MET A 54 1.643 -8.501 1.963 1.00 0.00 H new ATOM 0 HB3 MET A 54 3.170 -9.090 1.336 1.00 0.00 H new ATOM 0 HG2 MET A 54 3.763 -7.090 2.500 1.00 0.00 H new ATOM 0 HG3 MET A 54 3.743 -6.606 0.816 1.00 0.00 H new ATOM 0 HE1 MET A 54 1.958 -3.493 1.049 1.00 0.00 H new ATOM 0 HE2 MET A 54 3.450 -3.898 1.931 1.00 0.00 H new ATOM 0 HE3 MET A 54 3.155 -4.588 0.317 1.00 0.00 H new ATOM 848 N LYS A 55 2.766 -7.522 -2.337 1.00 0.00 N ATOM 849 CA LYS A 55 3.792 -7.371 -3.367 1.00 0.00 C ATOM 850 C LYS A 55 4.757 -6.256 -2.993 1.00 0.00 C ATOM 851 O LYS A 55 5.972 -6.441 -2.970 1.00 0.00 O ATOM 852 CB LYS A 55 3.159 -7.023 -4.720 1.00 0.00 C ATOM 853 CG LYS A 55 2.008 -7.978 -5.030 1.00 0.00 C ATOM 854 CD LYS A 55 2.524 -9.422 -5.059 1.00 0.00 C ATOM 855 CE LYS A 55 1.528 -10.315 -5.807 1.00 0.00 C ATOM 856 NZ LYS A 55 1.796 -11.743 -5.474 1.00 0.00 N ATOM 0 H LYS A 55 1.852 -7.146 -2.589 1.00 0.00 H new ATOM 0 HA LYS A 55 4.324 -8.319 -3.443 1.00 0.00 H new ATOM 0 HB2 LYS A 55 2.794 -5.996 -4.705 1.00 0.00 H new ATOM 0 HB3 LYS A 55 3.911 -7.082 -5.507 1.00 0.00 H new ATOM 0 HG2 LYS A 55 1.226 -7.877 -4.277 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.560 -7.723 -5.990 1.00 0.00 H new ATOM 0 HD2 LYS A 55 3.498 -9.460 -5.547 1.00 0.00 H new ATOM 0 HD3 LYS A 55 2.663 -9.789 -4.042 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.507 -10.051 -5.530 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.618 -10.158 -6.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.900 -12.270 -5.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 2.427 -12.154 -6.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.249 -11.802 -4.540 1.00 0.00 H new ATOM 870 N GLY A 56 4.191 -5.087 -2.724 1.00 0.00 N ATOM 871 CA GLY A 56 4.982 -3.918 -2.376 1.00 0.00 C ATOM 872 C GLY A 56 5.503 -3.989 -0.944 1.00 0.00 C ATOM 873 O GLY A 56 5.153 -3.153 -0.110 1.00 0.00 O ATOM 0 H GLY A 56 3.184 -4.925 -2.741 1.00 0.00 H new ATOM 0 HA2 GLY A 56 5.823 -3.831 -3.064 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.376 -3.020 -2.498 1.00 0.00 H new ATOM 877 N ASN A 57 6.345 -4.975 -0.661 1.00 0.00 N ATOM 878 CA ASN A 57 6.904 -5.111 0.679 1.00 0.00 C ATOM 879 C ASN A 57 7.907 -3.993 0.936 1.00 0.00 C ATOM 880 O ASN A 57 8.447 -3.865 2.035 1.00 0.00 O ATOM 881 CB ASN A 57 7.597 -6.466 0.831 1.00 0.00 C ATOM 882 CG ASN A 57 8.266 -6.555 2.199 1.00 0.00 C ATOM 883 OD1 ASN A 57 9.306 -7.198 2.343 1.00 0.00 O ATOM 884 ND2 ASN A 57 7.729 -5.942 3.219 1.00 0.00 N ATOM 0 H ASN A 57 6.652 -5.682 -1.329 1.00 0.00 H new ATOM 0 HA ASN A 57 6.093 -5.045 1.404 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.870 -7.271 0.719 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.340 -6.595 0.044 1.00 0.00 H new ATOM 0 HD21 ASN A 57 8.171 -5.995 4.137 1.00 0.00 H new ATOM 0 HD22 ASN A 57 6.867 -5.410 3.098 1.00 0.00 H new ATOM 891 N GLU A 58 8.148 -3.184 -0.092 1.00 0.00 N ATOM 892 CA GLU A 58 9.085 -2.070 0.015 1.00 0.00 C ATOM 893 C GLU A 58 8.384 -0.839 0.575 1.00 0.00 C ATOM 894 O GLU A 58 8.510 0.260 0.035 1.00 0.00 O ATOM 895 CB GLU A 58 9.668 -1.745 -1.362 1.00 0.00 C ATOM 896 CG GLU A 58 10.415 -2.965 -1.902 1.00 0.00 C ATOM 897 CD GLU A 58 11.001 -2.651 -3.275 1.00 0.00 C ATOM 898 OE1 GLU A 58 11.462 -1.537 -3.459 1.00 0.00 O ATOM 899 OE2 GLU A 58 10.981 -3.528 -4.121 1.00 0.00 O ATOM 0 H GLU A 58 7.708 -3.279 -1.007 1.00 0.00 H new ATOM 0 HA GLU A 58 9.890 -2.357 0.691 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.870 -1.461 -2.048 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.345 -0.894 -1.290 1.00 0.00 H new ATOM 0 HG2 GLU A 58 11.211 -3.248 -1.214 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.737 -3.815 -1.973 1.00 0.00 H new ATOM 906 N ILE A 59 7.642 -1.034 1.659 1.00 0.00 N ATOM 907 CA ILE A 59 6.919 0.063 2.288 1.00 0.00 C ATOM 908 C ILE A 59 7.814 1.291 2.428 1.00 0.00 C ATOM 909 O ILE A 59 7.334 2.398 2.662 1.00 0.00 O ATOM 910 CB ILE A 59 6.425 -0.370 3.667 1.00 0.00 C ATOM 911 CG1 ILE A 59 7.584 -1.000 4.444 1.00 0.00 C ATOM 912 CG2 ILE A 59 5.302 -1.398 3.506 1.00 0.00 C ATOM 913 CD1 ILE A 59 7.174 -1.205 5.903 1.00 0.00 C ATOM 0 H ILE A 59 7.526 -1.937 2.118 1.00 0.00 H new ATOM 0 HA ILE A 59 6.068 0.323 1.658 1.00 0.00 H new ATOM 0 HB ILE A 59 6.049 0.497 4.210 1.00 0.00 H new ATOM 0 HG12 ILE A 59 7.859 -1.955 3.996 1.00 0.00 H new ATOM 0 HG13 ILE A 59 8.463 -0.358 4.390 1.00 0.00 H new ATOM 0 HG21 ILE A 59 4.949 -1.708 4.489 1.00 0.00 H new ATOM 0 HG22 ILE A 59 4.478 -0.953 2.948 1.00 0.00 H new ATOM 0 HG23 ILE A 59 5.678 -2.267 2.966 1.00 0.00 H new ATOM 0 HD11 ILE A 59 8.001 -1.654 6.454 1.00 0.00 H new ATOM 0 HD12 ILE A 59 6.921 -0.243 6.348 1.00 0.00 H new ATOM 0 HD13 ILE A 59 6.308 -1.865 5.948 1.00 0.00 H new ATOM 925 N PHE A 60 9.119 1.086 2.282 1.00 0.00 N ATOM 926 CA PHE A 60 10.073 2.183 2.394 1.00 0.00 C ATOM 927 C PHE A 60 9.632 3.366 1.536 1.00 0.00 C ATOM 928 O PHE A 60 9.928 4.518 1.851 1.00 0.00 O ATOM 929 CB PHE A 60 11.460 1.718 1.949 1.00 0.00 C ATOM 930 CG PHE A 60 12.475 2.794 2.250 1.00 0.00 C ATOM 931 CD1 PHE A 60 13.123 2.818 3.491 1.00 0.00 C ATOM 932 CD2 PHE A 60 12.768 3.768 1.289 1.00 0.00 C ATOM 933 CE1 PHE A 60 14.063 3.816 3.771 1.00 0.00 C ATOM 934 CE2 PHE A 60 13.709 4.767 1.570 1.00 0.00 C ATOM 935 CZ PHE A 60 14.356 4.791 2.809 1.00 0.00 C ATOM 0 H PHE A 60 9.538 0.177 2.087 1.00 0.00 H new ATOM 0 HA PHE A 60 10.113 2.499 3.437 1.00 0.00 H new ATOM 0 HB2 PHE A 60 11.728 0.796 2.465 1.00 0.00 H new ATOM 0 HB3 PHE A 60 11.455 1.496 0.882 1.00 0.00 H new ATOM 0 HD1 PHE A 60 12.897 2.066 4.232 1.00 0.00 H new ATOM 0 HD2 PHE A 60 12.269 3.750 0.331 1.00 0.00 H new ATOM 0 HE1 PHE A 60 14.562 3.834 4.728 1.00 0.00 H new ATOM 0 HE2 PHE A 60 13.935 5.519 0.829 1.00 0.00 H new ATOM 0 HZ PHE A 60 15.082 5.561 3.024 1.00 0.00 H new ATOM 945 N ARG A 61 8.921 3.071 0.453 1.00 0.00 N ATOM 946 CA ARG A 61 8.444 4.119 -0.444 1.00 0.00 C ATOM 947 C ARG A 61 7.516 5.077 0.296 1.00 0.00 C ATOM 948 O ARG A 61 7.686 6.295 0.231 1.00 0.00 O ATOM 949 CB ARG A 61 7.701 3.495 -1.627 1.00 0.00 C ATOM 950 CG ARG A 61 7.334 4.589 -2.632 1.00 0.00 C ATOM 951 CD ARG A 61 6.814 3.944 -3.918 1.00 0.00 C ATOM 952 NE ARG A 61 7.910 3.319 -4.649 1.00 0.00 N ATOM 953 CZ ARG A 61 7.726 2.816 -5.865 1.00 0.00 C ATOM 954 NH1 ARG A 61 6.549 2.877 -6.426 1.00 0.00 N ATOM 955 NH2 ARG A 61 8.723 2.261 -6.499 1.00 0.00 N ATOM 0 H ARG A 61 8.664 2.124 0.176 1.00 0.00 H new ATOM 0 HA ARG A 61 9.305 4.678 -0.810 1.00 0.00 H new ATOM 0 HB2 ARG A 61 8.326 2.741 -2.106 1.00 0.00 H new ATOM 0 HB3 ARG A 61 6.801 2.989 -1.279 1.00 0.00 H new ATOM 0 HG2 ARG A 61 6.575 5.247 -2.209 1.00 0.00 H new ATOM 0 HG3 ARG A 61 8.206 5.207 -2.849 1.00 0.00 H new ATOM 0 HD2 ARG A 61 6.056 3.199 -3.678 1.00 0.00 H new ATOM 0 HD3 ARG A 61 6.334 4.697 -4.543 1.00 0.00 H new ATOM 0 HE ARG A 61 8.834 3.267 -4.220 1.00 0.00 H new ATOM 0 HH11 ARG A 61 5.770 3.311 -5.931 1.00 0.00 H new ATOM 0 HH12 ARG A 61 6.408 2.491 -7.359 1.00 0.00 H new ATOM 0 HH21 ARG A 61 9.643 2.214 -6.061 1.00 0.00 H new ATOM 0 HH22 ARG A 61 8.582 1.875 -7.432 1.00 0.00 H new ATOM 969 N LEU A 62 6.534 4.520 0.998 1.00 0.00 N ATOM 970 CA LEU A 62 5.585 5.336 1.746 1.00 0.00 C ATOM 971 C LEU A 62 6.326 6.222 2.749 1.00 0.00 C ATOM 972 O LEU A 62 6.123 7.434 2.794 1.00 0.00 O ATOM 973 CB LEU A 62 4.584 4.421 2.478 1.00 0.00 C ATOM 974 CG LEU A 62 3.231 5.127 2.649 1.00 0.00 C ATOM 975 CD1 LEU A 62 2.295 4.236 3.468 1.00 0.00 C ATOM 976 CD2 LEU A 62 3.430 6.465 3.372 1.00 0.00 C ATOM 0 H LEU A 62 6.375 3.515 1.064 1.00 0.00 H new ATOM 0 HA LEU A 62 5.041 5.979 1.054 1.00 0.00 H new ATOM 0 HB2 LEU A 62 4.450 3.497 1.916 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.982 4.145 3.454 1.00 0.00 H new ATOM 0 HG LEU A 62 2.794 5.313 1.668 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.334 4.734 3.591 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.149 3.288 2.950 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.735 4.049 4.448 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.467 6.961 3.490 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.869 6.286 4.353 1.00 0.00 H new ATOM 0 HD23 LEU A 62 4.095 7.099 2.787 1.00 0.00 H new